methyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate

C23H24O9 — CID 89424561

IUPACmethyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(COc2c(-c3cccc4c3CCC4=O)ccc(OC(O)(O)O)c2OC)CC1
InChIInChI=1S/C23H24O9/c1-29-20-18(32-23(26,27)28)9-7-16(13-4-3-5-15-14(13)6-8-17(15)24)19(20)31-12-22(10-11-22)21(25)30-2/h3-5,7,9,26-28H,6,8,10-12H2,1-2H3
InChIKeySDULJIWNOPAGIG-UHFFFAOYSA-N
MW444.44 g/mol
LogP1.79
Rot. Bonds8

About methyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate

methyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate (PubChem CID 89424561) has the molecular formula C23H24O9 and a molecular weight of 444.44 g/mol. Its IUPAC name is methyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate
PubChem CID89424561
Molecular FormulaC23H24O9
Molecular Weight444.44 g/mol
Exact Mass444.14
IUPAC Namemethyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(COc2c(-c3cccc4c3CCC4=O)ccc(OC(O)(O)O)c2OC)CC1
InChIInChI=1S/C23H24O9/c1-29-20-18(32-23(26,27)28)9-7-16(13-4-3-5-15-14(13)6-8-17(15)24)19(20)31-12-22(10-11-22)21(25)30-2/h3-5,7,9,26-28H,6,8,10-12H2,1-2H3
InChIKeySDULJIWNOPAGIG-UHFFFAOYSA-N
XLogP1.79
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate
CID 89424626
propan-2-yl 1-[[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclobutane-1-carboxylate
CID 89424619
2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 67467370
ethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 87410695
propan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 89424547
3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid
CID 123800940
3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid
CID 67466830
(2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid
CID 71278477
2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 118952904
[3-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]oxetan-3-yl]methyl methanesulfonate
CID 86677576
4-[4-ethoxy-3-methoxy-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-2,3-dihydroinden-1-one
CID 54577817
propan-2-yl 3-[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]-2,2-dimethylpropanoate
CID 89424606

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate (CID 89424561) is methyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate is COC(=O)C1(COc2c(-c3cccc4c3CCC4=O)ccc(OC(O)(O)O)c2OC)CC1.
What is the InChIKey of methyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate?
The InChIKey is SDULJIWNOPAGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O9/c1-29-20-18(32-23(26,27)28)9-7-16(13-4-3-5-15-14(13)6-8-17(15)24)19(20)31-12-22(10-11-22)21(25)30-2/h3-5,7,9,26-28H,6,8,10-12H2,1-2H3.
What are the key properties of methyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate?
methyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate has a molecular weight of 444.44 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 89424561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).